ChemSpider 2D Image | (1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R,16S)-2,8,11,16-Tetraacetoxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0~3,7~.0~10,14~]hexadec-4-yl benzoate | C35H44O13

(1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R,16S)-2,8,11,16-Tetraacetoxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl benzoate

  • Molecular FormulaC35H44O13
  • Average mass672.716 Da
  • Monoisotopic mass672.278198 Da
  • ChemSpider ID9882072
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R,16S)-2,8,11,16-Tetraacetoxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl benzoate [ACD/IUPAC Name]
(1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R,16S)-2,8,11,16-Tetraacetoxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.03,7.010,14]hexadec-4-yl-benzoat [German] [ACD/IUPAC Name]
4,10-Methano-1H-dicyclopenta[a,e]cyclononen-1-one, 3,5,9,12-tetrakis(acetyloxy)-8-(benzoyloxy)tetradecahydro-5a,10-dihydroxy-2,2,4,7-tetramethyl-, (3S,3aS,4S,5R,5aR,7S,8S,8aR,9R,10S,11aR,12S)- [ACD/Index Name]
Benzoate de (1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R,16S)-2,8,11,16-tétraacétoxy-1,7-dihydroxy-5,9,12,12-tétraméthyl-13-oxotétracyclo[7.6.1.03,7.010,14]hexadéc-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 720.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 218.5±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 165.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.16
ACD/KOC (pH 5.5): 1404.31
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.15
ACD/KOC (pH 7.4): 1404.26
Polar Surface Area: 189 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 498.2±5.0 cm3

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